Repulsive interaction can be a key design element of molecular rotary motors.
Low-barrier molecular rotary motors having rotaxane architecture can be constructed using a cucurbituril host and a polyyne guest serving as stator and rotator, respectively. The repulsive interaction between these components is supported by molecular mechanics calculations with model systems and experimentally verified by X-ray crystallography with several synthetic host-guest complexes, all suggesting that the diyne rod floats at the center of the macrocyclic host with no apparent van der Waals contacts between them. Further support for these interactions is suggested by microcalorimetry measurements.
Ben Shir
Irina
I
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Technion City, Haifa 32000, Israel.
Sasmal
Sanjita
S
Mejuch
Tom
T
Sinha
Mantosh K
MK
Kapon
Moshe
M
Keinan
Ehud
E
D001952:Bridged-Ring Compounds / Q000737:chemistry; D002151:Calorimetry; D018360:Crystallography, X-Ray; D007093:Imidazoles / Q000737:chemistry; D053279:Polyynes / Q000737:chemistry; D043862:Rotaxanes / Q000138:chemical synthesis* / Q000737:chemistry; D013816:Thermodynamics; D017186:Titrimetry; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils
D001952:Bridged-Ring Compounds; D007093:Imidazoles; D053279:Polyynes; D043862:Rotaxanes; C454805:cucurbit(6)uril; D047028:Macrocyclic Compounds; D000099246:Cucurbit(n)urils